schrodinger.seam.examples.lipinski module

Example pipeline for downloading random SMILES from ChEMBL and filtering them using Lipinski’s Rule of Five.

Example usage:

$SCHRODINGER/run seam_example.py lipinski

Usage to demonstrate the pipeline when used with JobServer and with work distributed across multiple workers:

$SCHRODINGER/run seam_example.py lipinski --num-smiles 10000 -HOST localhost:8

class schrodinger.seam.examples.lipinski.DownloadRandomSmiles(n: int = 100)

Bases: PTransform

__init__(n: int = 100)

expand(pcoll)

schrodinger.seam.examples.lipinski.to_mol(smiles: str) → Mol

schrodinger.seam.examples.lipinski.mol_has_mw_ok(mol: Mol) → bool

schrodinger.seam.examples.lipinski.mol_has_logp_ok(mol: Mol) → bool

schrodinger.seam.examples.lipinski.mol_has_hbd_ok(mol: Mol) → bool

schrodinger.seam.examples.lipinski.mol_has_hba_ok(mol: Mol) → bool

schrodinger.seam.examples.lipinski.mol_has_rotatable_bonds_ok(mol: Mol) → bool

schrodinger.seam.examples.lipinski.parse_args(args=None)

schrodinger.seam.examples.lipinski.main(args=None)